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Showing structure for FDB021947 (2-Hydroxyadipic acid)
Mrv1652305261923542D 11 10 0 0 0 0 999 V2000 9997.5515 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8368 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.1221 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.4074 9997.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.1221 9998.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.8368 9996.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2654 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9809 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6963 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.4097 9998.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6963 9996.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > <DATABASE_ID> FDB021947 > <DATABASE_NAME> foodb > <SMILES> OC(CCCC(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) > <INCHI_KEY> OTTXIFWBPRRYOG-UHFFFAOYSA-N > <FORMULA> C6H10O5 > <MOLECULAR_WEIGHT> 162.1406 > <EXACT_MASS> 162.05282343 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 14.876466136336678 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-hydroxyhexanedioic acid > <ALOGPS_LOGP> -0.79 > <JCHEM_LOGP> -0.3804115579999999 > <ALOGPS_LOGS> -0.36 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.304936769181927 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.435316368213932 > <JCHEM_PKA_STRONGEST_BASIC> -3.7978986375206967 > <JCHEM_POLAR_SURFACE_AREA> 94.82999999999998 > <JCHEM_REFRACTIVITY> 34.2312 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.03e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> α-hydroxyadipic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB021947 (2-Hydroxyadipic acid)